5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C18H18FN7O3 — CID 130299456

About 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 130299456) has the molecular formula C18H18FN7O3 and a molecular weight of 399.39 g/mol. Its IUPAC name is 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
• PubChem CID: 130299456
• Molecular Formula: C18H18FN7O3
• Molecular Weight: 399.39 g/mol
• Exact Mass: 399.15
• IUPAC Name: 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
• SMILES: COc1cc(F)cc(OCC(O)CN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
• InChI: InChI=1S/C18H18FN7O3/c1-28-14-2-10(19)3-15(29-9-12(27)6-21)18(14)13-4-16(26-25-13)24-17-8-22-11(5-20)7-23-17/h2-4,7-8,12,27H,6,9,21H2,1H3,(H2,23,24,25,26)
• InChIKey: COQCIOGZWWPRQW-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 154.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.39
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The IUPAC name of 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 130299456) is 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

What is the SMILES notation for 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The canonical SMILES for 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(F)cc(OCC(O)CN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.

What is the InChIKey of 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

The InChIKey is COQCIOGZWWPRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7O3/c1-28-14-2-10(19)3-15(29-9-12(27)6-21)18(14)13-4-16(26-25-13)24-17-8-22-11(5-20)7-23-17/h2-4,7-8,12,27H,6,9,21H2,1H3,(H2,23,24,25,26).

What are the key properties of 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?

5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 399.39 g/mol, XLogP of 1.33, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[2-(3-amino-2-hydroxypropoxy)-4-fluoro-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 130299456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).